Information card for entry 7236325

Structure parameters

• Formula: C6 H6 Cl N9 O4
• Calculated formula: C6 H6 Cl N9 O4
• Title of publication: Asymmetric N,N′-ethylene-bridged azole-based compounds: Two way control of the energetic properties of compounds
• Authors of publication: Kumar, Dheeraj; Mitchell, Lauren A.; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2016
• Journal volume: 4
• Journal issue: 25
• Pages of publication: 9931
• a: 18.302 ± 0.007 Å
• b: 5.631 ± 0.002 Å
• c: 11.142 ± 0.004 Å
• α: 90°
• β: 97.094 ± 0.01°
• γ: 90°
• Cell volume: 1139.5 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.2088
• Weighted residual factors for all reflections included in the refinement: 0.2396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No